N-ethyl-N-methyl-2-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propanamide

• ChemBase编号: 602991
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c12c(noc2CCN(C1)C(C(=O)N(CC)C)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CCN(C(=O)C(N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1)C)C
• InChI: InChI=1S/C24H27N3O2/c1-4-26(3)24(28)17(2)27-15-14-22-21(16-27)23(25-29-22)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-13,17H,4,14-16H2,1-3H3
• InChIKey: KBSYKOYYKYHQFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-2-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propanamide
• IUPAC传统名: N-ethyl-N-methyl-2-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propanamide
• 别名: 2-(3-biphenyl-4-yl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)-N-ethyl-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1227374
• LogD (pH = 7.4): 3.5559964
• Log P: 3.7346423
• 摩尔折射率: 116.1833 cm^3
• 极化性: 46.780533 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.94
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5